| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267142
Max Phase: Preclinical
Molecular Formula: C34H46N6O5
Molecular Weight: 618.78
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(C)(C)Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(C)CC)c1
Standard InChI: InChI=1S/C34H46N6O5/c1-7-38(5)23-29(41)39(22-24-13-11-14-25(21-24)45-34(3,4)33(42)44-8-2)18-12-19-40-28(17-20-43-6)37-30-31(40)26-15-9-10-16-27(26)36-32(30)35/h9-11,13-16,21H,7-8,12,17-20,22-23H2,1-6H3,(H2,35,36)
Standard InChI Key: DDNNDBMKUHXGOG-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 7 2626 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 618.78 | Molecular Weight (Monoisotopic): 618.3530 | AlogP: 4.45 | #Rotatable Bonds: 16 |
| Polar Surface Area: 125.04 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.78 | CX LogP: 3.70 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.18 | Np Likeness Score: -1.25 |
References
| 1. Kaushik D, Kaur A, Petrovsky N, Salunke DB.. (2021) Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles., 12 (7.0): [PMID:34355178] [10.1039/D1MD00031D] |
Source
Source(1):